4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase编号: 122900
• 分子式: C11H13ClFN
• 平均质量: 213.6790232
• 单一同位素质量: 213.07205532
• SMILES: C1(=CCNCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C11H12FN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H
• InChIKey: CTTBTYWBXXWBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC传统名: 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• 别名: 4-(4-Fluorophenyl)-1,2,5,6-tetrahydropyridine Hydrochloride; 4-(p-Fluorophenyl)-1,2,3,6-tetrahydropyridine Hydrochloride; 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

登记号

• CAS号: 1978-61-6
• MDL号: MFCD00035278
• PubChem SID: 162217253
• PubChem CID: 197747

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.075072
• LogD (pH = 7.4): -0.051140852
• Log P: 2.110074
• 摩尔折射率: 52.3914 cm^3
• 极化性: 19.81231 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 2.382

产品相关信息

• 纯度: 95%
• 成盐信息: HCl

详细说明

Toronto Research Chemicals - F595235

A reagent in the preparation of 4-phenyl-tetrahydrophenyl substituted oxazolidinone derivatives with potent central nervous depressant, analgetic, and antiinflammatory activities as well as α1A adrenergic receptor antagonists.

参考文献

• Welstead, W.J. et al.: J. Med. Chem., 16, 1129 (1973)
• Lagu, B. et al.: J. Med. Chem., 43, 2775 (1973)